# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc0e3f7d-ba0b-472d-8383-907f7e8e9d4f/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Tm(HO)3 / P6_3/m (176) / materials id 625472](https://mdr.nims.go.jp/datasets/1a26e386-7c50-42b4-8a88-dc3808e6d34e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.152796040000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.076398010000000, 5.328477670000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.042340665000000, 0.844730125000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.542340665000000, 0.844730125000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.155269875000000, 0.197610540000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.655269875000000, 0.197610540000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.155269875000000, 0.697610540000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.655269875000000, 0.697610540000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.155269875000000, 0.197610540000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.655269875000000, 0.197610540000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.155269875000000, 0.697610540000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.655269875000000, 0.697610540000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Tm) - [ 3.410942490000000, -0.004521400000000, 0.000000000000000 ] - [ 0.004521390000000, 3.410942490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.852681630000000 ]- # 2 (Tm) - [ 3.410942490000000, -0.004521400000000, 0.000000000000000 ] - [ 0.004521390000000, 3.410942490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.852681630000000 ]- # 3 (H) - [ 0.292591170000000, -0.072985540000000, 0.000000000000000 ] - [ -0.118044570000000, 0.472702350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.547473620000000 ]- # 4 (H) - [ 0.344956090971042, 0.148277470734866, 0.000000000000000 ] - [ 0.103218441534400, 0.420337429028958, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.547473620000000 ]- # 5 (H) - [ 0.510393019045952, -0.007703386327841, 0.000000000000000 ] - 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